OEOverlay¶
class OEOverlay
Note
With the default settings, the OEOverlay optimizes both shape and color.
The OEOverlay defined an interface for overlap optimization between a reference object (a molecule, grid or a shape query) and a fit molecule conformers.
- The OEOverlay class defines the following public methods:
Constructors¶
OEOverlay()
OEOverlay(const OEOverlayOptions&)
OEOverlay(const OEOverlay&)
Default and copy constructors.
operator=¶
OEOverlay &operator=(const OEOverlay &)
BestOverlay¶
bool BestOverlay(OEBestOverlayScore& score, const OEChem::OEMCMolBase& fitmol,
const OESystem::OEBinaryPredicate<OEBestOverlayScore, OEBestOverlayScore>& pred)
Method optimizes the overlay between the reference object and the fit
molecule conformers, and returns the best result. The reference object must be set using the
SetupRef
method.
GetOverlayOptions¶
const OEOverlayOptions& GetOverlayOptions() const
Returns a reference to the OEOverlayOptions instance as currently set. This defines options to calculate overlay.